Nuclear quantum effects on the thermal expansion coefficient of hexagonal boron nitride monolayer
This work examines the importance of vibrational delocalization on a basic thermomechanical property of a hexagonal boron nitride monolayer, namely its thermal expansion coefficient (TEC). Using a recently parametrized bond-order potential of the Tersoff type, the TEC was theoretically obtained from...
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description | This work examines the importance of vibrational delocalization on a basic thermomechanical property of a hexagonal boron nitride monolayer, namely its thermal expansion coefficient (TEC). Using a recently parametrized bond-order potential of the Tersoff type, the TEC was theoretically obtained from the thermal variations of the lattice parameter
a
(
T
) calculated using three different methods: (i) the quasiharmonic approximation; (ii) its anharmonic improvement based on self-consistent phonons; (iii) fully anharmonic Monte Carlo simulations possibly enhanced within the path-integral framework to account for nuclear quantum effects. The results obtained with the three methods are generally consistent with one another and with other recently published data, and indicate that the TEC is negative at least up to ca. 700 K, quantum mechanical effects leading to a significant expansion by about 50% relative to the classical result. Comparison with experimental data on bulk hexagonal BN suggests significant differences, which originate from possible inaccuracies in the model that tend to underestimate the lattice parameter itself, and most likely from the 2D nature of the monolayer and the key contribution of out-of-plane modes. The effects of isotopic purity in the natural abundances of boron are found to be insignificant. |
doi_str_mv | 10.1140/epjb/e2016-60839-6 |
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a
(
T
) calculated using three different methods: (i) the quasiharmonic approximation; (ii) its anharmonic improvement based on self-consistent phonons; (iii) fully anharmonic Monte Carlo simulations possibly enhanced within the path-integral framework to account for nuclear quantum effects. The results obtained with the three methods are generally consistent with one another and with other recently published data, and indicate that the TEC is negative at least up to ca. 700 K, quantum mechanical effects leading to a significant expansion by about 50% relative to the classical result. Comparison with experimental data on bulk hexagonal BN suggests significant differences, which originate from possible inaccuracies in the model that tend to underestimate the lattice parameter itself, and most likely from the 2D nature of the monolayer and the key contribution of out-of-plane modes. The effects of isotopic purity in the natural abundances of boron are found to be insignificant.</description><identifier>ISSN: 1434-6028</identifier><identifier>EISSN: 1434-6036</identifier><identifier>DOI: 10.1140/epjb/e2016-60839-6</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Analysis ; Anharmonicity ; Boron ; Boron nitride ; Complex Systems ; Condensed Matter Physics ; Fluid- and Aerodynamics ; Lattice vibration ; Monolayers ; Monte Carlo methods ; Monte Carlo simulation ; Parameters ; Physics ; Physics and Astronomy ; Quantum mechanics ; Regular Article ; Solid State Physics ; Thermal expansion ; Thermal properties</subject><ispartof>The European physical journal. B, Condensed matter physics, 2016-03, Vol.89 (3), p.1-9, Article 56</ispartof><rights>EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2016</rights><rights>COPYRIGHT 2016 Springer</rights><rights>Copyright Springer Science & Business Media 2016</rights><rights>Distributed under a Creative Commons Attribution 4.0 International License</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c426t-8b5e8cde64a93e5f69bbc5cf9f55cc4067744ee01d8dd869680391648ec9aacd3</citedby><cites>FETCH-LOGICAL-c426t-8b5e8cde64a93e5f69bbc5cf9f55cc4067744ee01d8dd869680391648ec9aacd3</cites><orcidid>0000-0002-3621-3046</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1140/epjb/e2016-60839-6$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1140/epjb/e2016-60839-6$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>230,315,781,785,886,27929,27930,41493,42562,51324</link.rule.ids><backlink>$$Uhttps://hal.science/hal-01455018$$DView record in HAL$$Hfree_for_read</backlink></links><search><creatorcontrib>Calvo, Florent</creatorcontrib><creatorcontrib>Magnin, Yann</creatorcontrib><title>Nuclear quantum effects on the thermal expansion coefficient of hexagonal boron nitride monolayer</title><title>The European physical journal. B, Condensed matter physics</title><addtitle>Eur. Phys. J. B</addtitle><description>This work examines the importance of vibrational delocalization on a basic thermomechanical property of a hexagonal boron nitride monolayer, namely its thermal expansion coefficient (TEC). Using a recently parametrized bond-order potential of the Tersoff type, the TEC was theoretically obtained from the thermal variations of the lattice parameter
a
(
T
) calculated using three different methods: (i) the quasiharmonic approximation; (ii) its anharmonic improvement based on self-consistent phonons; (iii) fully anharmonic Monte Carlo simulations possibly enhanced within the path-integral framework to account for nuclear quantum effects. The results obtained with the three methods are generally consistent with one another and with other recently published data, and indicate that the TEC is negative at least up to ca. 700 K, quantum mechanical effects leading to a significant expansion by about 50% relative to the classical result. Comparison with experimental data on bulk hexagonal BN suggests significant differences, which originate from possible inaccuracies in the model that tend to underestimate the lattice parameter itself, and most likely from the 2D nature of the monolayer and the key contribution of out-of-plane modes. The effects of isotopic purity in the natural abundances of boron are found to be insignificant.</description><subject>Analysis</subject><subject>Anharmonicity</subject><subject>Boron</subject><subject>Boron nitride</subject><subject>Complex Systems</subject><subject>Condensed Matter Physics</subject><subject>Fluid- and Aerodynamics</subject><subject>Lattice vibration</subject><subject>Monolayers</subject><subject>Monte Carlo methods</subject><subject>Monte Carlo simulation</subject><subject>Parameters</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Quantum mechanics</subject><subject>Regular Article</subject><subject>Solid State Physics</subject><subject>Thermal expansion</subject><subject>Thermal properties</subject><issn>1434-6028</issn><issn>1434-6036</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><recordid>eNp1kUtv3CAUha2qlZqm_QNdWeqqCydgHoOXo6hNIo0aqY81usaXGUY2TABXk39fJo7SZlEhxOXyHXTgVNVHSi4o5eQSD_v-EltCZSOJYl0jX1VnlDNetky-fq5b9bZ6l9KekIJSflbBt9mMCLG-n8HnearRWjQ51cHXeYenGScYazwewCdXuiYUxBmHPtfB1js8wjb4gvQhlmPvcnQD1lPwYYQHjO-rNxbGhB-e1vPq19cvP69ums3d9e3VetMY3srcqF6gMgNKDh1DYWXX90YY21khjOFErlacIxI6qGFQspOKsI5KrtB0AGZg59Xn5d4djPoQ3QTxQQdw-ma90aceoVwIQtVvWthPC3uI4X7GlPU-zLE8ImmqFFmtREtIoS4WagsjaudtyBFMGQNOzgSP1pX-WrDyxVR27K-FJ0FhMh7zFuaU9O2P7y_ZdmFNDClFtM-eKdGnTPUpU_2YqX7MVMsiYosoFdhvMf7j-_-qP_yNpiw</recordid><startdate>20160301</startdate><enddate>20160301</enddate><creator>Calvo, Florent</creator><creator>Magnin, Yann</creator><general>Springer Berlin Heidelberg</general><general>Springer</general><general>Springer Nature B.V</general><general>Springer-Verlag</general><scope>AAYXX</scope><scope>CITATION</scope><scope>ISR</scope><scope>1XC</scope><orcidid>https://orcid.org/0000-0002-3621-3046</orcidid></search><sort><creationdate>20160301</creationdate><title>Nuclear quantum effects on the thermal expansion coefficient of hexagonal boron nitride monolayer</title><author>Calvo, Florent ; Magnin, Yann</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c426t-8b5e8cde64a93e5f69bbc5cf9f55cc4067744ee01d8dd869680391648ec9aacd3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><topic>Analysis</topic><topic>Anharmonicity</topic><topic>Boron</topic><topic>Boron nitride</topic><topic>Complex Systems</topic><topic>Condensed Matter Physics</topic><topic>Fluid- and Aerodynamics</topic><topic>Lattice vibration</topic><topic>Monolayers</topic><topic>Monte Carlo methods</topic><topic>Monte Carlo simulation</topic><topic>Parameters</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>Quantum mechanics</topic><topic>Regular Article</topic><topic>Solid State Physics</topic><topic>Thermal expansion</topic><topic>Thermal properties</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Calvo, Florent</creatorcontrib><creatorcontrib>Magnin, Yann</creatorcontrib><collection>CrossRef</collection><collection>Gale In Context: Science</collection><collection>Hyper Article en Ligne (HAL)</collection><jtitle>The European physical journal. B, Condensed matter physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Calvo, Florent</au><au>Magnin, Yann</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Nuclear quantum effects on the thermal expansion coefficient of hexagonal boron nitride monolayer</atitle><jtitle>The European physical journal. B, Condensed matter physics</jtitle><stitle>Eur. Phys. J. B</stitle><date>2016-03-01</date><risdate>2016</risdate><volume>89</volume><issue>3</issue><spage>1</spage><epage>9</epage><pages>1-9</pages><artnum>56</artnum><issn>1434-6028</issn><eissn>1434-6036</eissn><abstract>This work examines the importance of vibrational delocalization on a basic thermomechanical property of a hexagonal boron nitride monolayer, namely its thermal expansion coefficient (TEC). Using a recently parametrized bond-order potential of the Tersoff type, the TEC was theoretically obtained from the thermal variations of the lattice parameter
a
(
T
) calculated using three different methods: (i) the quasiharmonic approximation; (ii) its anharmonic improvement based on self-consistent phonons; (iii) fully anharmonic Monte Carlo simulations possibly enhanced within the path-integral framework to account for nuclear quantum effects. The results obtained with the three methods are generally consistent with one another and with other recently published data, and indicate that the TEC is negative at least up to ca. 700 K, quantum mechanical effects leading to a significant expansion by about 50% relative to the classical result. Comparison with experimental data on bulk hexagonal BN suggests significant differences, which originate from possible inaccuracies in the model that tend to underestimate the lattice parameter itself, and most likely from the 2D nature of the monolayer and the key contribution of out-of-plane modes. The effects of isotopic purity in the natural abundances of boron are found to be insignificant.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1140/epjb/e2016-60839-6</doi><tpages>9</tpages><orcidid>https://orcid.org/0000-0002-3621-3046</orcidid></addata></record> |
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subjects | Analysis Anharmonicity Boron Boron nitride Complex Systems Condensed Matter Physics Fluid- and Aerodynamics Lattice vibration Monolayers Monte Carlo methods Monte Carlo simulation Parameters Physics Physics and Astronomy Quantum mechanics Regular Article Solid State Physics Thermal expansion Thermal properties |
title | Nuclear quantum effects on the thermal expansion coefficient of hexagonal boron nitride monolayer |
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